Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/daug-cc-pVDZ
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1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.450 | 0.264 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C6H6 | Dewar Benzene | 1.098 |
Highest value | C4H6 | 1-Methylcyclopropene | 3.357 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H- | Ethynyl anion | 1.267 | 1 | 2 |
C2H2+ | acetylene cation | 1.267 | 1 | 2 |
C2H3+ | vinyl cation | 1.243 | 2 | 3 |
C2H4 | Ethylene | 1.348 | 1 | 2 |
C2H6 | Ethane | 1.536 | 1 | 2 |
SiC2 | Silicon dicarbide | 1.291 | 2 | 3 |
HCCO | ketenyl radical | 1.324 | 1 | 2 |
HCCF | Fluoroacetylene | 1.214 | 1 | 2 |
C2H2O | Oxirene | 1.286 | 2 | 3 |
CH2CO | Ketene | 1.331 | 1 | 2 |
CH2CS | Thioketene | 1.327 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.479 | 1 | 2 |
CH3CN | Acetonitrile | 1.477 | 1 | 2 |
HCNCH2+ | 2H-Azirine cation | 1.712 | 2 | 3 |
CH2CHF | Ethene, fluoro- | 1.338 | 1 | 2 |
CH3CCH | propyne | 1.478 | 1 | 2 |
1.223 | 2 | 3 | ||
CH2CCH2 | allene | 1.325 | 1 | 2 |
1.325 | 1 | 3 | ||
C3H4 | cyclopropene | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
1.313 | 2 | 3 | ||
CH3CHO | Acetaldehyde | 1.512 | 1 | 2 |
CH3CHO+ | acetaldehyde cation | 1.522 | 1 | 2 |
C2H4O | Ethylene oxide | 1.477 | 2 | 3 |
C2H4O+ | ethylene oxide cation | 1.473 | 2 | 3 |
C2H4S | Thiirane | 1.492 | 2 | 3 |
CH3CHS | Thioacetaldehyde | 1.505 | 1 | 2 |
CH2CHCH3 | Propene | 1.510 | 1 | 2 |
1.348 | 2 | 3 | ||
CH3CH2SH | ethanethiol | 1.533 | 1 | 2 |
C3H7 | n-Propyl radical | 1.504 | 1 | 2 |
1.538 | 2 | 3 | ||
C4 | Carbon tetramer | 1.306 | 1 | 2 |
1.329 | 1 | 3 | ||
1.329 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.325 | 1 | 2 |
C2H2O2 | Ethanedial | 1.528 | 1 | 2 |
C3H2O | Propadienal | 1.345 | 1 | 2 |
1.329 | 2 | 3 | ||
CH2CHCHO | Acrolein | 1.487 | 1 | 2 |
1.350 | 2 | 3 | ||
C2H4F2 | 1,2-difluoroethane | 1.522 | 1 | 2 |
CH3C(OH)=NH | Ethaninidic acid | 1.509 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.517 | 1 | 3 |
CH2CHCH2F | Allyl Fluoride | 1.503 | 1 | 2 |
1.347 | 2 | 3 | ||
C4H6 | 1-Methylcyclopropene | 1.527 | 2 | 3 |
1.099 | 2 | 6 | ||
2.279 | 3 | 6 | ||
3.357 | 3 | 10 | ||
H2NCHCHNH2 | diaminoethylene | 1.349 | 1 | 2 |
CH2FCH2CH3 | 1-Fluoropropane | 1.521 | 1 | 2 |
1.535 | 2 | 3 | ||
C3O2 | Carbon suboxide | 1.289 | 1 | 2 |
1.289 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.438 | 1 | 2 |
1.367 | 1 | 3 | ||
CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.517 | 1 | 2 |
C5H4 | pentatetraene | 1.295 | 1 | 2 |
1.295 | 1 | 3 | ||
1.331 | 2 | 4 | ||
1.331 | 3 | 5 | ||
C4H4Se | selenophene | 1.374 | 2 | 4 |
1.374 | 3 | 5 | ||
1.447 | 4 | 5 | ||
C3H2O3 | vinylene carbonate | 1.341 | 5 | 6 |
C6H6 | Prismane | 1.535 | 1 | 2 |
1.535 | 1 | 3 | ||
1.567 | 1 | 4 | ||
1.535 | 2 | 3 | ||
1.567 | 2 | 6 | ||
1.567 | 3 | 5 | ||
1.535 | 4 | 5 | ||
1.535 | 4 | 6 | ||
1.535 | 5 | 6 | ||
C6H6 | Dewar Benzene | 1.585 | 1 | 2 |
1.098 | 1 | 3 | ||
1.539 | 1 | 5 | ||
1.539 | 1 | 6 | ||
1.098 | 2 | 4 |